ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[2-(methylamino)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate

C21H25N3O6S — CID 24818024

IUPACethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[2-(methylamino)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2NC)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C21H25N3O6S/c1-6-29-21(28)16-12(2)17(19(26)24(4)5)31-18(16)23-15(25)11-30-20(27)13-9-7-8-10-14(13)22-3/h7-10,22H,6,11H2,1-5H3,(H,23,25)
InChIKeyRNFUEEBVGQKBEE-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.77
Rot. Bonds8

About ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[2-(methylamino)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate

ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[2-(methylamino)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 24818024) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[2-(methylamino)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[2-(methylamino)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID24818024
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Nameethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[2-(methylamino)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2NC)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C21H25N3O6S/c1-6-29-21(28)16-12(2)17(19(26)24(4)5)31-18(16)23-15(25)11-30-20(27)13-9-7-8-10-14(13)22-3/h7-10,22H,6,11H2,1-5H3,(H,23,25)
InChIKeyRNFUEEBVGQKBEE-UHFFFAOYSA-N
XLogP2.77
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[2-(methylamino)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[2-(methylamino)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate (CID 24818024) is ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[2-(methylamino)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[2-(methylamino)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[2-(methylamino)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2NC)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[2-(methylamino)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is RNFUEEBVGQKBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-6-29-21(28)16-12(2)17(19(26)24(4)5)31-18(16)23-15(25)11-30-20(27)13-9-7-8-10-14(13)22-3/h7-10,22H,6,11H2,1-5H3,(H,23,25).
What are the key properties of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[2-(methylamino)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[2-(methylamino)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[2-(methylamino)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 24818024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).